USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 227 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -179:sc= 0 (180deg=-0.00402) USER MOD Single : A 11 LYS NZ :NH3+ -134:sc= 1.23 (180deg=0.481) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -170:sc= -0.0289 (180deg=-0.201) USER MOD Single : A 27 TYR OH : rot -98:sc= 0.0334 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 7.556 -9.268 0.786 1.00 0.00 N ATOM 16 CA CYS A 2 7.142 -7.900 0.747 1.00 0.00 C ATOM 17 C CYS A 2 7.080 -7.378 -0.654 1.00 0.00 C ATOM 18 O CYS A 2 7.691 -7.933 -1.591 1.00 0.00 O ATOM 19 CB CYS A 2 8.049 -7.036 1.586 1.00 0.00 C ATOM 20 SG CYS A 2 9.824 -7.181 1.209 1.00 0.00 S ATOM 0 HA CYS A 2 6.136 -7.859 1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.751 -5.995 1.460 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.895 -7.287 2.635 1.00 0.00 H new ATOM 25 N ARG A 3 6.329 -6.349 -0.801 1.00 0.00 N ATOM 26 CA ARG A 3 6.161 -5.681 -2.052 1.00 0.00 C ATOM 27 C ARG A 3 7.233 -4.655 -2.234 1.00 0.00 C ATOM 28 O ARG A 3 7.556 -3.904 -1.294 1.00 0.00 O ATOM 29 CB ARG A 3 4.789 -5.013 -2.131 1.00 0.00 C ATOM 30 CG ARG A 3 3.628 -5.973 -2.250 1.00 0.00 C ATOM 31 CD ARG A 3 3.673 -6.715 -3.570 1.00 0.00 C ATOM 32 NE ARG A 3 2.563 -7.654 -3.734 1.00 0.00 N ATOM 33 CZ ARG A 3 2.427 -8.478 -4.788 1.00 0.00 C ATOM 34 NH1 ARG A 3 3.337 -8.466 -5.776 1.00 0.00 N ATOM 35 NH2 ARG A 3 1.394 -9.315 -4.851 1.00 0.00 N ATOM 0 H ARG A 3 5.797 -5.932 -0.038 1.00 0.00 H new ATOM 0 HA ARG A 3 6.233 -6.423 -2.847 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.646 -4.399 -1.241 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.776 -4.340 -2.988 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.655 -6.686 -1.426 1.00 0.00 H new ATOM 0 HG3 ARG A 3 2.689 -5.426 -2.168 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.656 -5.994 -4.387 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.615 -7.258 -3.644 1.00 0.00 H new ATOM 0 HE ARG A 3 1.850 -7.685 -3.005 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.134 -7.831 -5.728 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.231 -9.092 -6.574 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.705 -9.332 -4.099 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.292 -9.940 -5.651 1.00 0.00 H new ATOM 49 N TYR A 4 7.813 -4.647 -3.408 1.00 0.00 N ATOM 50 CA TYR A 4 8.749 -3.674 -3.774 1.00 0.00 C ATOM 51 C TYR A 4 8.020 -2.456 -4.298 1.00 0.00 C ATOM 52 O TYR A 4 6.792 -2.336 -4.137 1.00 0.00 O ATOM 53 CB TYR A 4 9.705 -4.233 -4.808 1.00 0.00 C ATOM 54 CG TYR A 4 10.669 -5.259 -4.267 1.00 0.00 C ATOM 55 CD1 TYR A 4 11.414 -4.997 -3.126 1.00 0.00 C ATOM 56 CD2 TYR A 4 10.863 -6.476 -4.908 1.00 0.00 C ATOM 57 CE1 TYR A 4 12.306 -5.905 -2.642 1.00 0.00 C ATOM 58 CE2 TYR A 4 11.766 -7.400 -4.415 1.00 0.00 C ATOM 59 CZ TYR A 4 12.483 -7.105 -3.279 1.00 0.00 C ATOM 60 OH TYR A 4 13.389 -8.016 -2.771 1.00 0.00 O ATOM 0 H TYR A 4 7.628 -5.340 -4.133 1.00 0.00 H new ATOM 0 HA TYR A 4 9.338 -3.380 -2.905 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.127 -4.684 -5.615 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.273 -3.411 -5.243 1.00 0.00 H new ATOM 0 HD1 TYR A 4 11.284 -4.056 -2.612 1.00 0.00 H new ATOM 0 HD2 TYR A 4 10.302 -6.703 -5.802 1.00 0.00 H new ATOM 0 HE1 TYR A 4 12.876 -5.678 -1.753 1.00 0.00 H new ATOM 0 HE2 TYR A 4 11.907 -8.345 -4.918 1.00 0.00 H new ATOM 0 HH TYR A 4 13.398 -8.818 -3.335 1.00 0.00 H new ATOM 70 N MET A 5 8.739 -1.566 -4.930 1.00 0.00 N ATOM 71 CA MET A 5 8.148 -0.337 -5.393 1.00 0.00 C ATOM 72 C MET A 5 7.129 -0.639 -6.471 1.00 0.00 C ATOM 73 O MET A 5 7.338 -1.539 -7.296 1.00 0.00 O ATOM 74 CB MET A 5 9.201 0.639 -5.913 1.00 0.00 C ATOM 75 CG MET A 5 8.713 2.064 -5.892 1.00 0.00 C ATOM 76 SD MET A 5 9.860 3.245 -6.586 1.00 0.00 S ATOM 77 CE MET A 5 9.094 4.768 -6.023 1.00 0.00 C ATOM 0 H MET A 5 9.733 -1.668 -5.136 1.00 0.00 H new ATOM 0 HA MET A 5 7.654 0.142 -4.547 1.00 0.00 H new ATOM 0 HB2 MET A 5 10.103 0.556 -5.306 1.00 0.00 H new ATOM 0 HB3 MET A 5 9.476 0.366 -6.932 1.00 0.00 H new ATOM 0 HG2 MET A 5 7.773 2.122 -6.441 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.498 2.347 -4.862 1.00 0.00 H new ATOM 0 HE1 MET A 5 9.671 5.620 -6.383 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.077 4.829 -6.411 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.068 4.781 -4.933 1.00 0.00 H new ATOM 87 N PHE A 6 6.007 0.068 -6.401 1.00 0.00 N ATOM 88 CA PHE A 6 4.867 -0.060 -7.318 1.00 0.00 C ATOM 89 C PHE A 6 4.029 -1.294 -7.011 1.00 0.00 C ATOM 90 O PHE A 6 3.038 -1.574 -7.688 1.00 0.00 O ATOM 91 CB PHE A 6 5.267 0.019 -8.807 1.00 0.00 C ATOM 92 CG PHE A 6 5.914 1.323 -9.185 1.00 0.00 C ATOM 93 CD1 PHE A 6 5.150 2.412 -9.552 1.00 0.00 C ATOM 94 CD2 PHE A 6 7.288 1.458 -9.160 1.00 0.00 C ATOM 95 CE1 PHE A 6 5.746 3.611 -9.885 1.00 0.00 C ATOM 96 CE2 PHE A 6 7.888 2.647 -9.490 1.00 0.00 C ATOM 97 CZ PHE A 6 7.119 3.729 -9.853 1.00 0.00 C ATOM 0 H PHE A 6 5.855 0.773 -5.680 1.00 0.00 H new ATOM 0 HA PHE A 6 4.238 0.812 -7.138 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.952 -0.797 -9.035 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.379 -0.129 -9.422 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.074 2.325 -9.579 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.900 0.615 -8.876 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.137 4.456 -10.170 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.964 2.734 -9.465 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.589 4.666 -10.112 1.00 0.00 H new ATOM 107 N GLY A 7 4.405 -2.008 -5.972 1.00 0.00 N ATOM 108 CA GLY A 7 3.631 -3.136 -5.540 1.00 0.00 C ATOM 109 C GLY A 7 2.495 -2.666 -4.679 1.00 0.00 C ATOM 110 O GLY A 7 2.638 -1.663 -3.982 1.00 0.00 O ATOM 0 H GLY A 7 5.240 -1.823 -5.417 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.246 -3.678 -6.404 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.260 -3.830 -4.983 1.00 0.00 H new ATOM 114 N ASP A 8 1.381 -3.353 -4.751 1.00 0.00 N ATOM 115 CA ASP A 8 0.167 -2.998 -3.997 1.00 0.00 C ATOM 116 C ASP A 8 0.367 -3.107 -2.522 1.00 0.00 C ATOM 117 O ASP A 8 1.085 -3.998 -2.045 1.00 0.00 O ATOM 118 CB ASP A 8 -0.995 -3.871 -4.427 1.00 0.00 C ATOM 119 CG ASP A 8 -2.223 -3.769 -3.538 1.00 0.00 C ATOM 120 OD1 ASP A 8 -2.884 -2.719 -3.536 1.00 0.00 O ATOM 121 OD2 ASP A 8 -2.550 -4.761 -2.843 1.00 0.00 O ATOM 0 H ASP A 8 1.274 -4.183 -5.334 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.058 -1.956 -4.223 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.276 -3.604 -5.446 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.664 -4.909 -4.450 1.00 0.00 H new ATOM 126 N CYS A 9 -0.263 -2.235 -1.801 1.00 0.00 N ATOM 127 CA CYS A 9 -0.112 -2.223 -0.392 1.00 0.00 C ATOM 128 C CYS A 9 -1.343 -1.654 0.285 1.00 0.00 C ATOM 129 O CYS A 9 -2.077 -0.833 -0.300 1.00 0.00 O ATOM 130 CB CYS A 9 1.101 -1.393 -0.059 1.00 0.00 C ATOM 131 SG CYS A 9 0.949 0.369 -0.532 1.00 0.00 S ATOM 0 H CYS A 9 -0.889 -1.521 -2.173 1.00 0.00 H new ATOM 0 HA CYS A 9 0.014 -3.243 -0.029 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.289 -1.456 1.013 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.970 -1.820 -0.560 1.00 0.00 H new ATOM 136 N GLU A 10 -1.611 -2.130 1.474 1.00 0.00 N ATOM 137 CA GLU A 10 -2.654 -1.599 2.296 1.00 0.00 C ATOM 138 C GLU A 10 -2.016 -0.949 3.504 1.00 0.00 C ATOM 139 O GLU A 10 -2.598 -0.086 4.142 1.00 0.00 O ATOM 140 CB GLU A 10 -3.602 -2.693 2.756 1.00 0.00 C ATOM 141 CG GLU A 10 -4.337 -3.404 1.643 1.00 0.00 C ATOM 142 CD GLU A 10 -5.287 -4.433 2.175 1.00 0.00 C ATOM 143 OE1 GLU A 10 -4.836 -5.528 2.555 1.00 0.00 O ATOM 144 OE2 GLU A 10 -6.507 -4.174 2.219 1.00 0.00 O ATOM 0 H GLU A 10 -1.102 -2.906 1.898 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.230 -0.875 1.720 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.036 -3.429 3.326 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.334 -2.258 3.436 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.886 -2.676 1.046 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.617 -3.882 0.979 1.00 0.00 H new ATOM 151 N LYS A 11 -0.822 -1.389 3.820 1.00 0.00 N ATOM 152 CA LYS A 11 -0.059 -0.894 4.914 1.00 0.00 C ATOM 153 C LYS A 11 1.396 -0.925 4.536 1.00 0.00 C ATOM 154 O LYS A 11 1.765 -1.507 3.517 1.00 0.00 O ATOM 155 CB LYS A 11 -0.319 -1.758 6.148 1.00 0.00 C ATOM 156 CG LYS A 11 -0.128 -3.244 5.900 1.00 0.00 C ATOM 157 CD LYS A 11 -0.580 -4.075 7.067 1.00 0.00 C ATOM 158 CE LYS A 11 -0.411 -5.565 6.804 1.00 0.00 C ATOM 159 NZ LYS A 11 -1.167 -6.031 5.622 1.00 0.00 N ATOM 0 H LYS A 11 -0.349 -2.127 3.298 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.346 0.131 5.148 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.349 -1.443 6.949 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.337 -1.584 6.495 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.685 -3.537 5.010 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.924 -3.445 5.698 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.010 -3.796 7.953 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.627 -3.861 7.281 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.647 -5.786 6.662 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.738 -6.123 7.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.673 -6.909 5.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.852 -5.302 5.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.508 -6.210 4.837 1.00 0.00 H new ATOM 173 N ASP A 12 2.221 -0.359 5.368 1.00 0.00 N ATOM 174 CA ASP A 12 3.670 -0.275 5.106 1.00 0.00 C ATOM 175 C ASP A 12 4.309 -1.614 5.308 1.00 0.00 C ATOM 176 O ASP A 12 5.408 -1.878 4.823 1.00 0.00 O ATOM 177 CB ASP A 12 4.362 0.745 6.018 1.00 0.00 C ATOM 178 CG ASP A 12 3.821 2.131 5.869 1.00 0.00 C ATOM 179 OD1 ASP A 12 3.260 2.686 6.860 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.870 2.673 4.756 1.00 0.00 O ATOM 0 H ASP A 12 1.932 0.063 6.251 1.00 0.00 H new ATOM 0 HA ASP A 12 3.789 0.051 4.073 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.252 0.429 7.055 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.430 0.753 5.799 1.00 0.00 H new ATOM 185 N GLU A 13 3.581 -2.478 5.987 1.00 0.00 N ATOM 186 CA GLU A 13 4.042 -3.814 6.321 1.00 0.00 C ATOM 187 C GLU A 13 4.042 -4.688 5.100 1.00 0.00 C ATOM 188 O GLU A 13 4.739 -5.700 5.046 1.00 0.00 O ATOM 189 CB GLU A 13 3.126 -4.441 7.338 1.00 0.00 C ATOM 190 CG GLU A 13 2.983 -3.640 8.626 1.00 0.00 C ATOM 191 CD GLU A 13 2.177 -4.361 9.677 1.00 0.00 C ATOM 192 OE1 GLU A 13 0.984 -4.037 9.870 1.00 0.00 O ATOM 193 OE2 GLU A 13 2.727 -5.278 10.319 1.00 0.00 O ATOM 0 H GLU A 13 2.642 -2.271 6.327 1.00 0.00 H new ATOM 0 HA GLU A 13 5.052 -3.728 6.722 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.140 -4.570 6.892 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.498 -5.436 7.581 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.974 -3.419 9.023 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.509 -2.684 8.403 1.00 0.00 H new ATOM 200 N ASP A 14 3.243 -4.304 4.120 1.00 0.00 N ATOM 201 CA ASP A 14 3.151 -5.071 2.904 1.00 0.00 C ATOM 202 C ASP A 14 4.367 -4.785 2.070 1.00 0.00 C ATOM 203 O ASP A 14 4.794 -5.598 1.266 1.00 0.00 O ATOM 204 CB ASP A 14 1.895 -4.748 2.087 1.00 0.00 C ATOM 205 CG ASP A 14 0.585 -4.852 2.832 1.00 0.00 C ATOM 206 OD1 ASP A 14 -0.122 -3.850 2.924 1.00 0.00 O ATOM 207 OD2 ASP A 14 0.240 -5.945 3.346 1.00 0.00 O ATOM 0 H ASP A 14 2.655 -3.471 4.147 1.00 0.00 H new ATOM 0 HA ASP A 14 3.090 -6.124 3.179 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.989 -3.735 1.695 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.859 -5.420 1.230 1.00 0.00 H new ATOM 212 N CYS A 15 4.938 -3.630 2.297 1.00 0.00 N ATOM 213 CA CYS A 15 6.108 -3.205 1.595 1.00 0.00 C ATOM 214 C CYS A 15 7.331 -3.662 2.354 1.00 0.00 C ATOM 215 O CYS A 15 7.243 -4.033 3.534 1.00 0.00 O ATOM 216 CB CYS A 15 6.123 -1.690 1.514 1.00 0.00 C ATOM 217 SG CYS A 15 4.567 -0.971 0.912 1.00 0.00 S ATOM 0 H CYS A 15 4.596 -2.956 2.982 1.00 0.00 H new ATOM 0 HA CYS A 15 6.107 -3.630 0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.341 -1.285 2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.934 -1.379 0.856 1.00 0.00 H new ATOM 222 N CYS A 16 8.446 -3.687 1.686 1.00 0.00 N ATOM 223 CA CYS A 16 9.707 -3.991 2.307 1.00 0.00 C ATOM 224 C CYS A 16 10.148 -2.832 3.237 1.00 0.00 C ATOM 225 O CYS A 16 9.473 -1.790 3.313 1.00 0.00 O ATOM 226 CB CYS A 16 10.731 -4.271 1.228 1.00 0.00 C ATOM 227 SG CYS A 16 10.207 -5.559 0.047 1.00 0.00 S ATOM 0 H CYS A 16 8.510 -3.496 0.686 1.00 0.00 H new ATOM 0 HA CYS A 16 9.610 -4.879 2.932 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.934 -3.349 0.682 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.667 -4.577 1.696 1.00 0.00 H new ATOM 232 N LYS A 17 11.282 -2.999 3.898 1.00 0.00 N ATOM 233 CA LYS A 17 11.744 -2.068 4.949 1.00 0.00 C ATOM 234 C LYS A 17 11.972 -0.679 4.435 1.00 0.00 C ATOM 235 O LYS A 17 11.457 0.299 4.974 1.00 0.00 O ATOM 236 CB LYS A 17 13.035 -2.561 5.572 1.00 0.00 C ATOM 237 CG LYS A 17 12.928 -3.933 6.121 1.00 0.00 C ATOM 238 CD LYS A 17 14.105 -4.272 7.007 1.00 0.00 C ATOM 239 CE LYS A 17 13.975 -5.673 7.572 1.00 0.00 C ATOM 240 NZ LYS A 17 15.090 -6.004 8.483 1.00 0.00 N ATOM 0 H LYS A 17 11.917 -3.779 3.731 1.00 0.00 H new ATOM 0 HA LYS A 17 10.946 -2.036 5.691 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.826 -2.537 4.822 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.330 -1.879 6.369 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.004 -4.026 6.692 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.870 -4.650 5.302 1.00 0.00 H new ATOM 0 HD2 LYS A 17 15.030 -4.191 6.436 1.00 0.00 H new ATOM 0 HD3 LYS A 17 14.170 -3.552 7.823 1.00 0.00 H new ATOM 0 HE2 LYS A 17 13.030 -5.763 8.107 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.948 -6.393 6.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.965 -6.970 8.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.990 -5.943 7.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 15.101 -5.332 9.277 1.00 0.00 H new ATOM 254 N HIS A 18 12.712 -0.610 3.389 1.00 0.00 N ATOM 255 CA HIS A 18 13.117 0.661 2.760 1.00 0.00 C ATOM 256 C HIS A 18 11.988 1.294 1.944 1.00 0.00 C ATOM 257 O HIS A 18 12.216 2.238 1.188 1.00 0.00 O ATOM 258 CB HIS A 18 14.342 0.451 1.847 1.00 0.00 C ATOM 259 CG HIS A 18 15.620 0.090 2.557 1.00 0.00 C ATOM 260 ND1 HIS A 18 16.714 0.922 2.632 1.00 0.00 N ATOM 261 CD2 HIS A 18 15.978 -1.050 3.198 1.00 0.00 C ATOM 262 CE1 HIS A 18 17.678 0.288 3.296 1.00 0.00 C ATOM 263 NE2 HIS A 18 17.283 -0.923 3.667 1.00 0.00 N ATOM 0 H HIS A 18 13.077 -1.434 2.912 1.00 0.00 H new ATOM 0 HA HIS A 18 13.371 1.341 3.573 1.00 0.00 H new ATOM 0 HB2 HIS A 18 14.109 -0.336 1.130 1.00 0.00 H new ATOM 0 HB3 HIS A 18 14.509 1.364 1.275 1.00 0.00 H new ATOM 0 HD2 HIS A 18 15.350 -1.919 3.325 1.00 0.00 H new ATOM 0 HE1 HIS A 18 18.652 0.704 3.505 1.00 0.00 H new ATOM 0 HE2 HIS A 18 17.822 -1.616 4.187 1.00 0.00 H new ATOM 271 N LEU A 19 10.784 0.821 2.129 1.00 0.00 N ATOM 272 CA LEU A 19 9.668 1.277 1.355 1.00 0.00 C ATOM 273 C LEU A 19 8.528 1.678 2.267 1.00 0.00 C ATOM 274 O LEU A 19 8.393 1.166 3.388 1.00 0.00 O ATOM 275 CB LEU A 19 9.211 0.152 0.420 1.00 0.00 C ATOM 276 CG LEU A 19 10.241 -0.362 -0.593 1.00 0.00 C ATOM 277 CD1 LEU A 19 9.786 -1.653 -1.180 1.00 0.00 C ATOM 278 CD2 LEU A 19 10.429 0.621 -1.712 1.00 0.00 C ATOM 0 H LEU A 19 10.553 0.109 2.821 1.00 0.00 H new ATOM 0 HA LEU A 19 9.968 2.145 0.768 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.887 -0.689 1.033 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.337 0.501 -0.130 1.00 0.00 H new ATOM 0 HG LEU A 19 11.184 -0.498 -0.063 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.526 -2.007 -1.898 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.667 -2.391 -0.387 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.832 -1.506 -1.686 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.164 0.233 -2.417 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.480 0.774 -2.225 1.00 0.00 H new ATOM 0 HD23 LEU A 19 10.780 1.570 -1.307 1.00 0.00 H new ATOM 290 N GLY A 20 7.725 2.571 1.779 1.00 0.00 N ATOM 291 CA GLY A 20 6.572 3.031 2.481 1.00 0.00 C ATOM 292 C GLY A 20 5.394 2.986 1.557 1.00 0.00 C ATOM 293 O GLY A 20 5.543 3.230 0.354 1.00 0.00 O ATOM 0 H GLY A 20 7.856 3.007 0.866 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.389 2.407 3.356 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.730 4.047 2.841 1.00 0.00 H new ATOM 297 N CYS A 21 4.256 2.698 2.078 1.00 0.00 N ATOM 298 CA CYS A 21 3.071 2.532 1.272 1.00 0.00 C ATOM 299 C CYS A 21 2.396 3.880 0.993 1.00 0.00 C ATOM 300 O CYS A 21 1.883 4.521 1.894 1.00 0.00 O ATOM 301 CB CYS A 21 2.110 1.564 1.986 1.00 0.00 C ATOM 302 SG CYS A 21 0.491 1.335 1.185 1.00 0.00 S ATOM 0 H CYS A 21 4.106 2.567 3.078 1.00 0.00 H new ATOM 0 HA CYS A 21 3.350 2.112 0.306 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.596 0.592 2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.946 1.925 3.001 1.00 0.00 H new ATOM 307 N LYS A 22 2.411 4.328 -0.238 1.00 0.00 N ATOM 308 CA LYS A 22 1.738 5.563 -0.579 1.00 0.00 C ATOM 309 C LYS A 22 0.275 5.329 -0.552 1.00 0.00 C ATOM 310 O LYS A 22 -0.264 4.605 -1.416 1.00 0.00 O ATOM 311 CB LYS A 22 2.105 6.058 -1.954 1.00 0.00 C ATOM 312 CG LYS A 22 3.510 6.557 -2.098 1.00 0.00 C ATOM 313 CD LYS A 22 3.748 7.893 -1.391 1.00 0.00 C ATOM 314 CE LYS A 22 5.133 8.437 -1.728 1.00 0.00 C ATOM 315 NZ LYS A 22 5.372 9.785 -1.183 1.00 0.00 N ATOM 0 H LYS A 22 2.877 3.863 -1.017 1.00 0.00 H new ATOM 0 HA LYS A 22 2.045 6.316 0.147 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.949 5.249 -2.668 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.421 6.861 -2.228 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.197 5.812 -1.695 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.744 6.667 -3.157 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.986 8.611 -1.692 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.655 7.762 -0.313 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.889 7.755 -1.339 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.253 8.463 -2.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.328 10.101 -1.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.670 10.446 -1.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.287 9.761 -0.147 1.00 0.00 H new ATOM 329 N ARG A 23 -0.376 5.969 0.395 1.00 0.00 N ATOM 330 CA ARG A 23 -1.814 5.838 0.605 1.00 0.00 C ATOM 331 C ARG A 23 -2.572 6.495 -0.553 1.00 0.00 C ATOM 332 O ARG A 23 -3.774 6.305 -0.720 1.00 0.00 O ATOM 333 CB ARG A 23 -2.269 6.535 1.906 1.00 0.00 C ATOM 334 CG ARG A 23 -1.314 6.521 3.111 1.00 0.00 C ATOM 335 CD ARG A 23 -0.861 5.143 3.531 1.00 0.00 C ATOM 336 NE ARG A 23 -0.217 5.192 4.867 1.00 0.00 N ATOM 337 CZ ARG A 23 0.857 4.495 5.257 1.00 0.00 C ATOM 338 NH1 ARG A 23 1.544 3.830 4.393 1.00 0.00 N ATOM 339 NH2 ARG A 23 1.279 4.535 6.509 1.00 0.00 N ATOM 0 H ARG A 23 0.077 6.604 1.052 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.030 4.771 0.668 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.488 7.576 1.667 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.207 6.076 2.219 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.436 7.121 2.871 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.807 7.001 3.956 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.714 4.465 3.557 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.160 4.745 2.797 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.634 5.818 5.556 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.269 3.834 3.411 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.362 3.299 4.691 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.784 5.104 7.196 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.099 3.997 6.788 1.00 0.00 H new ATOM 353 N LYS A 24 -1.852 7.255 -1.346 1.00 0.00 N ATOM 354 CA LYS A 24 -2.449 8.020 -2.434 1.00 0.00 C ATOM 355 C LYS A 24 -2.470 7.180 -3.682 1.00 0.00 C ATOM 356 O LYS A 24 -3.352 7.295 -4.533 1.00 0.00 O ATOM 357 CB LYS A 24 -1.633 9.299 -2.688 1.00 0.00 C ATOM 358 CG LYS A 24 -2.116 10.146 -3.859 1.00 0.00 C ATOM 359 CD LYS A 24 -1.208 11.341 -4.102 1.00 0.00 C ATOM 360 CE LYS A 24 -1.650 12.117 -5.327 1.00 0.00 C ATOM 361 NZ LYS A 24 -0.815 13.311 -5.567 1.00 0.00 N ATOM 0 H LYS A 24 -0.841 7.365 -1.262 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.467 8.297 -2.161 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.651 9.909 -1.785 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.594 9.021 -2.864 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.158 9.532 -4.759 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.130 10.494 -3.663 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.219 11.994 -3.229 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.181 11.001 -4.233 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.609 11.466 -6.201 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.689 12.422 -5.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.156 13.808 -6.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.874 13.946 -4.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.173 13.020 -5.710 1.00 0.00 H new ATOM 375 N MET A 25 -1.510 6.316 -3.768 1.00 0.00 N ATOM 376 CA MET A 25 -1.307 5.547 -4.955 1.00 0.00 C ATOM 377 C MET A 25 -1.608 4.081 -4.746 1.00 0.00 C ATOM 378 O MET A 25 -1.756 3.336 -5.708 1.00 0.00 O ATOM 379 CB MET A 25 0.115 5.722 -5.421 1.00 0.00 C ATOM 380 CG MET A 25 0.465 7.101 -5.926 1.00 0.00 C ATOM 381 SD MET A 25 -0.504 7.560 -7.366 1.00 0.00 S ATOM 382 CE MET A 25 0.295 9.094 -7.795 1.00 0.00 C ATOM 0 H MET A 25 -0.845 6.123 -3.019 1.00 0.00 H new ATOM 0 HA MET A 25 -2.000 5.910 -5.714 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.783 5.475 -4.596 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.310 5.002 -6.216 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.301 7.830 -5.132 1.00 0.00 H new ATOM 0 HG3 MET A 25 1.525 7.136 -6.177 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.185 9.520 -8.676 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.212 9.793 -6.963 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.348 8.909 -8.009 1.00 0.00 H new ATOM 392 N LYS A 26 -1.674 3.679 -3.480 1.00 0.00 N ATOM 393 CA LYS A 26 -1.924 2.297 -3.063 1.00 0.00 C ATOM 394 C LYS A 26 -0.775 1.422 -3.463 1.00 0.00 C ATOM 395 O LYS A 26 -0.930 0.220 -3.731 1.00 0.00 O ATOM 396 CB LYS A 26 -3.266 1.768 -3.590 1.00 0.00 C ATOM 397 CG LYS A 26 -4.447 2.641 -3.186 1.00 0.00 C ATOM 398 CD LYS A 26 -4.473 2.884 -1.682 1.00 0.00 C ATOM 399 CE LYS A 26 -4.699 1.597 -0.887 1.00 0.00 C ATOM 400 NZ LYS A 26 -5.954 0.898 -1.273 1.00 0.00 N ATOM 0 H LYS A 26 -1.553 4.318 -2.695 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.001 2.279 -1.976 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.224 1.703 -4.677 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.424 0.756 -3.216 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.391 3.596 -3.709 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.377 2.163 -3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.531 3.338 -1.374 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.263 3.597 -1.446 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.853 0.927 -1.040 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.731 1.833 0.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.147 0.132 -0.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.744 1.574 -1.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.849 0.499 -2.228 1.00 0.00 H new ATOM 414 N TYR A 27 0.394 2.010 -3.426 1.00 0.00 N ATOM 415 CA TYR A 27 1.593 1.259 -3.794 1.00 0.00 C ATOM 416 C TYR A 27 2.774 1.626 -2.964 1.00 0.00 C ATOM 417 O TYR A 27 2.847 2.726 -2.400 1.00 0.00 O ATOM 418 CB TYR A 27 1.963 1.274 -5.314 1.00 0.00 C ATOM 419 CG TYR A 27 2.561 2.557 -5.928 1.00 0.00 C ATOM 420 CD1 TYR A 27 1.850 3.344 -6.820 1.00 0.00 C ATOM 421 CD2 TYR A 27 3.871 2.941 -5.642 1.00 0.00 C ATOM 422 CE1 TYR A 27 2.426 4.463 -7.399 1.00 0.00 C ATOM 423 CE2 TYR A 27 4.442 4.059 -6.206 1.00 0.00 C ATOM 424 CZ TYR A 27 3.719 4.814 -7.085 1.00 0.00 C ATOM 425 OH TYR A 27 4.298 5.924 -7.669 1.00 0.00 O ATOM 0 H TYR A 27 0.552 2.980 -3.154 1.00 0.00 H new ATOM 0 HA TYR A 27 1.313 0.228 -3.576 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.673 0.465 -5.487 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.060 1.031 -5.874 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.832 3.081 -7.067 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.455 2.343 -4.958 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.860 5.061 -8.098 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.455 4.337 -5.955 1.00 0.00 H new ATOM 0 HH TYR A 27 4.853 5.643 -8.427 1.00 0.00 H new ATOM 435 N CYS A 28 3.704 0.729 -2.929 1.00 0.00 N ATOM 436 CA CYS A 28 4.899 0.890 -2.165 1.00 0.00 C ATOM 437 C CYS A 28 5.859 1.790 -2.896 1.00 0.00 C ATOM 438 O CYS A 28 6.191 1.553 -4.060 1.00 0.00 O ATOM 439 CB CYS A 28 5.540 -0.467 -1.897 1.00 0.00 C ATOM 440 SG CYS A 28 4.464 -1.623 -1.000 1.00 0.00 S ATOM 0 H CYS A 28 3.654 -0.153 -3.440 1.00 0.00 H new ATOM 0 HA CYS A 28 4.649 1.349 -1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.828 -0.916 -2.847 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.456 -0.319 -1.324 1.00 0.00 H new ATOM 445 N ALA A 29 6.255 2.828 -2.242 1.00 0.00 N ATOM 446 CA ALA A 29 7.202 3.762 -2.760 1.00 0.00 C ATOM 447 C ALA A 29 8.383 3.762 -1.822 1.00 0.00 C ATOM 448 O ALA A 29 8.397 2.974 -0.898 1.00 0.00 O ATOM 449 CB ALA A 29 6.576 5.126 -2.857 1.00 0.00 C ATOM 0 H ALA A 29 5.921 3.059 -1.306 1.00 0.00 H new ATOM 0 HA ALA A 29 7.526 3.486 -3.764 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.305 5.833 -3.253 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.713 5.084 -3.521 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.256 5.451 -1.867 1.00 0.00 H new ATOM 455 N TRP A 30 9.337 4.653 -1.992 1.00 0.00 N ATOM 456 CA TRP A 30 10.527 4.628 -1.139 1.00 0.00 C ATOM 457 C TRP A 30 10.284 5.234 0.234 1.00 0.00 C ATOM 458 O TRP A 30 11.195 5.286 1.069 1.00 0.00 O ATOM 459 CB TRP A 30 11.751 5.244 -1.822 1.00 0.00 C ATOM 460 CG TRP A 30 12.220 4.443 -2.988 1.00 0.00 C ATOM 461 CD1 TRP A 30 12.086 4.730 -4.298 1.00 0.00 C ATOM 462 CD2 TRP A 30 12.872 3.196 -2.916 1.00 0.00 C ATOM 463 NE1 TRP A 30 12.630 3.723 -5.058 1.00 0.00 N ATOM 464 CE2 TRP A 30 13.122 2.763 -4.219 1.00 0.00 C ATOM 465 CE3 TRP A 30 13.263 2.418 -1.864 1.00 0.00 C ATOM 466 CZ2 TRP A 30 13.759 1.556 -4.490 1.00 0.00 C ATOM 467 CZ3 TRP A 30 13.898 1.218 -2.110 1.00 0.00 C ATOM 468 CH2 TRP A 30 14.142 0.794 -3.419 1.00 0.00 C ATOM 0 H TRP A 30 9.323 5.392 -2.695 1.00 0.00 H new ATOM 0 HA TRP A 30 10.750 3.573 -0.977 1.00 0.00 H new ATOM 0 HB2 TRP A 30 11.508 6.253 -2.154 1.00 0.00 H new ATOM 0 HB3 TRP A 30 12.561 5.333 -1.098 1.00 0.00 H new ATOM 0 HD1 TRP A 30 11.620 5.621 -4.692 1.00 0.00 H new ATOM 0 HE1 TRP A 30 12.661 3.696 -6.077 1.00 0.00 H new ATOM 0 HE3 TRP A 30 13.077 2.739 -0.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 13.944 1.233 -5.504 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.210 0.599 -1.282 1.00 0.00 H new ATOM 0 HH2 TRP A 30 14.640 -0.149 -3.588 1.00 0.00 H new ATOM 479 N ASP A 31 9.047 5.666 0.462 1.00 0.00 N ATOM 480 CA ASP A 31 8.583 6.227 1.697 1.00 0.00 C ATOM 481 C ASP A 31 7.126 6.577 1.529 1.00 0.00 C ATOM 482 O ASP A 31 6.684 6.874 0.426 1.00 0.00 O ATOM 483 CB ASP A 31 9.407 7.437 2.102 1.00 0.00 C ATOM 484 CG ASP A 31 8.890 8.138 3.331 1.00 0.00 C ATOM 485 OD1 ASP A 31 8.675 7.487 4.364 1.00 0.00 O ATOM 486 OD2 ASP A 31 8.696 9.355 3.287 1.00 0.00 O ATOM 0 H ASP A 31 8.319 5.626 -0.251 1.00 0.00 H new ATOM 0 HA ASP A 31 8.697 5.501 2.502 1.00 0.00 H new ATOM 0 HB2 ASP A 31 10.435 7.122 2.280 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.429 8.145 1.273 1.00 0.00 H new